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Commit Graph

19 Commits

Author SHA1 Message Date
88c49a03ce Fixed qp_import_trexio.py 2024-12-18 17:01:31 +01:00
1931b80fc5 Fixing trexio import 2024-12-05 16:05:22 +01:00
5dec303871 Fix PySCF import 2024-12-03 13:44:55 +01:00
7a0194d576 Fixed problems with trexio files coming from cp2k 2024-11-27 14:19:53 +01:00
560406c1fd Removed print in trexio interface 2024-11-25 15:11:22 +01:00
25b175df2f Fix TREXIO import problems 2024-11-25 15:08:13 +01:00
869e45a7e5 Fixed qp_import_trexio.py 2024-11-01 10:36:32 +01:00
b68cc4ef9a qp_import_trexio.py 2024-11-01 10:30:54 +01:00
df01997603 Add possibility to use spherical trexio files 2024-09-13 13:37:47 +02:00
d4d4393956 cas_ful -> cas_full 2023-11-11 16:13:23 +01:00
cfd0c87505 Added script to import CHAMP Jastrow 2023-09-26 13:59:03 +02:00
a493e15110 Fix int64 overflow in qp_import_trexio 2023-09-25 14:26:43 +02:00
2c6bdd9bb9 Update EZFIO, and qp_import_trexio for UHF 2023-09-22 16:25:56 +02:00
bb80a3c2a2 Minor fix in trexio import 2023-08-25 09:37:05 +02:00
4cc8dae420 Improve 5idx 2023-06-02 20:32:31 +02:00
3306d26e0e Fix import_trexio 2023-05-31 11:47:53 +02:00
f0ad63966a Fixes for numerical orbitals in qp_import 2023-05-30 22:08:40 +02:00
6289508c1e Swapped indices in CCSD(T) 2023-05-13 13:54:24 +02:00
b8804f058a Moved qp_import_trexio.py 2023-05-12 21:38:01 +02:00